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Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties
Abstract
It is shown that self-consistent calculations of the electronic charge density in large periodic cells containing a single displaced atom provide all the information needed for ab initio determination of force constants, phonon dispersion curves, effective charges, and the static dielectric constant. Results are presented for GaAs.
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Citations
Cited by
Green’s-function approach to linear response in solids
Baroni, S., Giannozzi, P., & Testa, A. (1987) · Physical Review Letters · doi:10.1103/physrevlett.58.1861 · Cited by 2,109
Pseudopotential methods in condensed matter applications
Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 915
Stresses in semiconductors:Ab initio calculations on Si, Ge, and GaAs
Nielsen, O. H., & Martin, R. M. (1985) · Physical Review B · doi:10.1103/physrevb.32.3792 · Cited by 678
Self-citationAb initiocalculation of the lattice dynamics and phase diagram of boron nitride
Kern, G., Kresse, G., & Hafner, J. (1999) · Physical Review B · doi:10.1103/physrevb.59.8551 · Cited by 419
Zhou, F., Nielson, W., Xia, Y., & Ozoliņš, V. (2014) · Physical Review Letters · doi:10.1103/physrevlett.113.185501 · Cited by 391
Metadata
- Authors
- Kunc, K., & Martin, R. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1982-02-08
- Volume
- 48
- Issue
- 6
- Pages
- 406-409
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2028968322
- Cited by
- 454
- References
- 0
- FWCI
- 11.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties. https://app.cochat.ai/papers/10.1103/physrevlett.48.406
- The paper
- Kunc, K., & Martin, R. M. (1982). Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties. Physical Review Letters. https://doi.org/10.1103/physrevlett.48.406
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
